LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -48.7239 0) to (48.7198 48.7239 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33916 5.33916 4.03208 Created 586 atoms create_atoms CPU = 0.000208139 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33916 5.33916 4.03208 Created 586 atoms create_atoms CPU = 9.82285e-05 secs 586 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 26 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1150 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3832.4337 0 -3832.4337 590.24228 253 0 -3849.0861 0 -3849.0861 -5945.2376 Loop time of 1.25221 on 1 procs for 253 steps with 1150 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3832.43367023 -3849.08612417 -3849.08612417 Force two-norm initial, final = 24.4093 2.16008e-05 Force max component initial, final = 5.17438 4.49501e-06 Final line search alpha, max atom move = 1 4.49501e-06 Iterations, force evaluations = 253 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2179 | 1.2179 | 1.2179 | 0.0 | 97.26 Neigh | 0.003751 | 0.003751 | 0.003751 | 0.0 | 0.30 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01148 | | | 0.92 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127908 ave 127908 max 127908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127908 Ave neighs/atom = 111.224 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -3849.0861 0 -3849.0861 -5945.2376 19142.862 1253 0 -3849.2743 0 -3849.2743 -1297.8627 19029.601 Loop time of 5.55755 on 1 procs for 1000 steps with 1150 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3849.08612417 -3849.27425651 -3849.27425659 Force two-norm initial, final = 89.0931 0.0346537 Force max component initial, final = 66.539 0.028761 Final line search alpha, max atom move = 0.0937244 0.00269561 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2099 | 5.2099 | 5.2099 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07612 | 0.07612 | 0.07612 | 0.0 | 1.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2715 | | | 4.89 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7545 ave 7545 max 7545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126684 ave 126684 max 126684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126684 Ave neighs/atom = 110.16 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3849.2743 0 -3849.2743 -1297.8627 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133888 ave 133888 max 133888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133888 Ave neighs/atom = 116.424 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3849.2743 -3849.2743 48.555771 97.447729 4.0217688 -1297.8627 -1297.8627 2.4133472 -3896.4899 0.48847028 2.5138901 1043.8486 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7550 ave 7550 max 7550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66944 ave 66944 max 66944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133888 ave 133888 max 133888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133888 Ave neighs/atom = 116.424 Neighbor list builds = 0 Dangerous builds = 0 1150 -3849.27425658664 eV 2.51389009788478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06